2-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase ID: 719119
• Molecular Formular: C12H15ClN4S
• Molecular Mass: 282.7923
• Monoisotopic Mass: 282.07059518
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C(c2nccs2)CCC1
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCCC1c1nccs1
• InChI: InChI=1S/C12H15ClN4S/c1-8-11(13)9(16-15-8)7-17-5-2-3-10(17)12-14-4-6-18-12/h4,6,10H,2-3,5,7H2,1H3,(H,15,16)
• InChIKey: CTIWWJGKBXLUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• Synonyms: 2-{1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5853989
• LogD (pH = 7.4): 1.9413388
• Log P: 1.9484286
• Molar Refractivity: 73.9962 cm^3
• Polarizability: 28.214964 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -2.16
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3